5277135 -OEChem-04252408563D 54 56 0 1 0 0 0 0 0999 V2000 5.7363 -2.5085 -1.5747 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -2.0304 0.6191 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 1.7609 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 2.8223 1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -3.1269 0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -4.2513 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 -3.2465 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 0.4027 -0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 1.6594 -0.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7428 1.7104 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 0.4441 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 1.8259 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 -0.7631 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 3.0480 -2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 1.4293 -2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -0.8202 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 1.6403 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -2.0189 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 0.4335 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -2.0635 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -0.7685 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 1.6349 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 0.4150 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 0.3329 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -3.2112 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.9079 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 1.5049 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 4.0064 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -0.9792 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 1.4336 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 0.1916 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 2.5542 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 0.9397 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2315 1.0653 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9299 2.8041 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6744 3.0974 -3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 3.8909 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 3.1850 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 0.4207 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 1.5100 -3.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 2.1449 -2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2659 -0.7418 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.5832 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -1.7064 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -0.4258 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 1.2944 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 0.8752 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 2.4782 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 4.1460 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 4.0479 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 4.8512 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 2.3452 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -5.0718 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 0.1518 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 47 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 20 2 0 0 0 0 6 25 1 0 0 0 0 6 53 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 21 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 54 1 0 0 0 0 M END > 5277135 > 1 > 1 16 21 5 17 23 22 12 15 20 11 9 8 13 3 4 7 18 19 6 10 2 14 > 36 1 -0.18 11 0.1 12 0.28 13 0.09 16 -0.05 17 -0.15 18 0.03 19 -0.14 2 -0.19 20 0.47 21 -0.15 22 0.08 23 0.29 24 -0.14 25 0.71 26 0.19 27 -0.15 28 0.28 29 0.18 3 -0.68 30 -0.15 31 -0.15 4 -0.36 42 0.15 43 0.15 44 0.15 47 0.4 48 0.15 5 -0.57 52 0.15 53 0.5 54 0.15 6 -0.65 7 -0.57 8 -0.57 9 0.37 > 7 > 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 10 14 15 hydrophobe 3 6 7 25 anion 6 11 13 17 19 21 22 rings 6 24 26 27 29 30 31 rings 6 8 11 13 16 18 20 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 005085CF00000001 > 102.0081 > 60.984 > 10165383 225 18335988558896563069 105312 117 18188758449503541093 13540713 4 18198324342304550833 13617811 41 17898002671363568127 13690498 29 18337113483027976902 13911987 19 18264204699913797621 13944108 23 17035547575913668437 14251757 5 18409450258545890404 14347332 77 18269835479168981547 14790565 3 18052829052366736065 14955137 171 18264511557962741657 17349148 13 12031788088799749904 17909252 39 18054234503383651592 19311894 1 18341896260125157081 19958102 18 18409158922567102039 20775438 99 17983258729892957476 21033650 10 17894917326056293248 21307412 95 18058174929672153518 21641784 216 17604415423016086007 221357 26 18268147732877838554 22182313 1 18127955602542848544 22393880 68 18408887335132562142 22907989 373 17970041492257226879 23559900 14 18198899408270562505 3004659 81 18336551526187823298 32027 91 18200030621943941634 350125 39 18336547209508132361 3729539 64 18049443638942635198 4058900 60 17975692789114911617 44062 13 18412265034299137182 460360 51 18043224947125240154 46194498 28 18122625221937948364 463206 1 17417524697414042414 497634 4 18341341084088772061 563151 248 16917073235768277689 59755656 520 18200600198915603193 70251023 43 18052543467221958427 7237137 82 18334293214391067903 7399639 24 17621584442833465368 > 598.23 12.34 4.51 1.84 11.71 2.19 0.96 1.33 6.2 -4.54 0.28 -0.51 -1.15 1.85 > 1281.867 > 334.6 > 2 5 10 $$$$